Benchmark set inputs for absolute binding free energy calculations of fragment optimisations

Name: Benchmark set inputs for absolute binding free energy calculations of fragment optimisations
Keywords: Alchemical Free Energy, Molecular Dynamics, Fragment Based Drug Discovery

Research datakeyboard_double_arrow_right Dataset 28 Jan 2022Publisher:ZenodoFunded by:UKRI | The UK High-End Computing...

Authors: Alibay, Irfan; Magarkar, Aniket; Seeliger, Daniel; Philip, Biggin C.;

doi: 10.5281/zenodo.5913468 , 10.5281/zenodo.5913469

Benchmark set inputs for absolute binding free energy calculations of fragment optimisations

- Summary
- Subjects
- Related research
  (11)
- Metrics

Abstract

Supplementary Information: "Evaluating the use of absolute binding free energy in the fragment optimization process" Provided here are the various scripts, input files, and results necessary to reproduce the outcomes of the above mentioned publication. Please see the provided README.md files for further information on the contents of this dataset.

Related Organizations

University of Oxford
United Kingdom

Keywords

Alchemical Free Energy, Molecular Dynamics, Fragment Based Drug Discovery

11 Research products, page 1 of 2

Sampled ��H/�� and ��H data from ABFE calculations of 10 ligands bound to Cyclophilin D
2022IsSupplementTo
Sampled ��H/�� and ��H data from ABFE calculations of 10 ligands bound to Cyclophilin D
2022IsSupplementedBy
Sampled ��H/�� and ��H data from ABFE calculations of 19 ligands bound to MCL-1
2022IsSupplementedBy
Sampled ��H/�� and ��H data from ABFE calculations of 19 ligands bound to MCL-1
2022IsSupplementTo
Sampled ��H/�� and ��H data from ABFE calculations of 18 ligands bound to HSP90
2022IsSupplementTo
Sampled ��H/�� and ��H data from ABFE calculations of 18 ligands bound to HSP90
2022IsSupplementedBy
Sampled ��H/�� and ��H data from ABFE calculations (using standard atomic masses) of 10 ligands bound to Cyclophilin D
2022IsSupplementTo
Sampled ��H/�� and ��H data from ABFE calculations (using standard atomic masses) of 10 ligands bound to Cyclophilin D
2022IsSupplementedBy
Evaluating the use of absolute binding free energy in the fragment optimization process.
2022IsSupplementTo
Sampled ��H/�� and ��H data from ABFE calculations of 12 ligands bound to PWWP1
2022IsSupplementTo

chevron_left
1
2
chevron_right

Impact byBIP!

	citations This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).	0
	popularity This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.	Average
	influence This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).	Average
	impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.	Average